2-Ethynylnaphthalene

HCID 115017CAS 123333-47-1

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Basic information

Standard SMILES: C#Cc1ccc2ccccc2c1
InChIKey: IZXPFTLEVNQLGD-UHFFFAOYSA-N
Molecular formula: C12H8
Average molar mass: 152.19 g/mol
Monoisotopic mass: 152.06260026

Overview

RN given refers to unlabeled parent cpd

Names & identifiers

Preferred name: 2-Ethynylnaphthalene
IUPAC: 2-ethynylnaphthalene
English name: 2-Ethynyl-naphthalene
Molecular formula: C12H8
Molecular weight: 152.19

Names & synonyms

2-Ethynylnaphthalene2949-26-0Naphthalene, 2-ethynyl-DTXSID50183690X4QQT78LBLRefChem:87030DTXCID90106181676-241-62-ethynyl-naphthalene123333-47-1Naphthylene-2-acetyleneMFCD00870424

Show more names

2-ethynyl-naphtalene(2-Naphtyl)acetylene2-Ethynylnaphthalene>Naphthalene, 2-ethynyl-2-Ethynylnaphthalene 98%

CHEMBL1743361CCRIS 4255IZXPFTLEVNQLGD-UHFFFAOYSA-N2-Ethynyl Naphtalenenaphth-2-yl-acetyleneEthynylnaphthalene, 2-SCHEMBL207423SCHEMBL208870

Database identifiers

CAS: 123333-47-1、2949-26-0
PubChem CID: 115017
DTXSID: DTXSID50183690
ChEMBL: CHEMBL1743361
UNII: X4QQT78LBL
EC Number: 676-241-6
Nikkaji: J325.145D

Properties

Computed structural properties

XLogP: 3.7
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 195

Physicochemical properties

Melting point: 40 to · 40.0 to 44.0 °C
Boiling point: 110 °C/1mmHg · 110°C/1mmHg(lit.)
Density: 1.07 · 1.07±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
form: powder to crystal
color: White to Yellow to Orange
InChI: InChI=1S/C12H8/c1-2-10-7-8-11-5-3-4-6-12(11)9-10/h1,3-9H
InChIKey: IZXPFTLEVNQLGD-UHFFFAOYSA-N
SMILES: C1=C2C(C=CC=C2)=CC=C1C#C
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332
Precautionary statements: 280 · P280
WGK Germany: 3 · WGK 3
HS Code: 2902900000 · 2902900000
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302+H312+H332 (25%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

wgk: WGK 3
hs_code: 2902900000
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 11 - Combustible Solids
Hazard statements: H302+H312+H332
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
Precautionary statements: P280